2-(hydroxymethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 639540
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc(c(c(c1)C)OC)C
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H24N2O3/c1-11-8-13(9-12(2)15(11)21-3)17-16(20)18-7-5-4-6-14(18)10-19/h8-9,14,19H,4-7,10H2,1-3H3,(H,17,20)
• InChIKey: CBPHSDDNHWXMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.988665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4139655
• LogD (pH = 7.4): 2.4139655
• Log P: 2.4139655
• 摩尔折射率: 84.0412 cm^3
• 极化性: 31.497494 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3